N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 661818
• 分子式: C16H23N7O2S
• 平均质量: 377.46452
• 单一同位素质量: 377.16339401
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cnc(nc1)N1CCOCC1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cnc(nc2)N2CCOCC2)nnc1C
• InChI: InChI=1S/C16H23N7O2S/c1-3-23-12(2)20-21-16(23)26-9-4-17-14(24)13-10-18-15(19-11-13)22-5-7-25-8-6-22/h10-11H,3-9H2,1-2H3,(H,17,24)
• InChIKey: VVWHRADONYVNGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.687602
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.17100717
• LogD (pH = 7.4): 0.17150436
• Log P: 0.1715109
• 摩尔折射率: 103.9279 cm^3
• 极化性: 37.581116 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.81
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 7